Gaussian-3 theory using reduced Møller-Plesset order

Journal of Chemical Physics

Volumn 110, Issue 10, 1999, Pages 4703-4709

  Curtiss, Larry A ^a   Redfern, Paul C ^a   Raghavachari, Krishnan ^b   Rassolov, Vitaly ^c   Pople, John A ^c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b LUCENT TECHNOLOGIES   (United States)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001586585     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478385     Document Type: Article

References (16)

1. For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic press, Netherlands, 1995), p. 139; K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
2. For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic press, Netherlands, 1995), p. 139; K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 991.
3. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
4. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. C'hem. Phys. 94, 7221 (1991).
5. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
6. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
7. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
8. B. J. Smith and L. Radom, J. Phys. Chem. 99, 6468 (1995); L. A. Curtiss, P. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys. 104, 5148 (1996).
9. B. J. Smith and L. Radom, J. Phys. Chem. 99, 6468 (1995); L. A. Curtiss, P. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys. 104, 5148 (1996).
10. J. A. Pople, N. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
11. W. J. Hehre, L. Radom, J. A. Pople, P. von R. Schleyer, Ab Initio Molecular Orbital Theory (Wiley, New York, 1987).
12. The G3MP2Large basis set can be downloaded from the website http:// chemistry.anl.gov/compmat/g3theory.htm. The G3(MP2) total energies of the molecules and a complete tabulation of deviations with experiment are also available from this website.
13. C. Moore, Natl. Bur. Stand. (U.S.) Circ 467 (1952).
14. J.-P. Blaudeau (private communication).
15. GAUSSIAN94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
16. K. Raghavachari (unpublished results).